2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole

C12H12BrFN2S — CID 81478264

IUPAC2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C12H12BrFN2S/c1-3-9(13)12-16-15-11(17-12)8-6-4-5-7(2)10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyKLPQBEFVYYHQFX-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.50
Rot. Bonds3

About 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole

2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole (PubChem CID 81478264) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
PubChem CID81478264
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C12H12BrFN2S/c1-3-9(13)12-16-15-11(17-12)8-6-4-5-7(2)10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyKLPQBEFVYYHQFX-UHFFFAOYSA-N
XLogP4.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole (CID 81478264) is 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole is CCC(Br)c1nnc(-c2cccc(C)c2F)s1.
What is the InChIKey of 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole?
The InChIKey is KLPQBEFVYYHQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-3-9(13)12-16-15-11(17-12)8-6-4-5-7(2)10(8)14/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole?
2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole has a molecular weight of 315.21 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 81478264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).